TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 294.346 | Formula: C15H22N2O4
H donors: 5 H acceptors: 4 LogP: -0.61 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccccc1C)C[C@H]1N[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChi: 1S/C15H22N2O4/c1-8-5-3-4-6-10(8)17-12(18)7-11-14(20)15(21)13(19)9(2)16-11/h3-6,9,11,13-16,19-21H,7H2,1-2H3,(H,17,18)/t9-,11+,13+,14+,15+/m0/s1
InChiKey: BVRCUEHFCXFAMN-RDXHHOOHSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Alpha-L-fucosidase I	Starlite/ChEMBL	References
Bos taurus	Beta-galactosidase	Starlite/ChEMBL	References
Homo sapiens	fucosidase, alpha-L- 1, tissue	Starlite/ChEMBL	References
Bos taurus	Alpha-L-fucosidase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	Get druggable targets OG5_129683	All targets in OG5_129683
Echinococcus multilocularis	beta galactosidase	Get druggable targets OG5_128163	All targets in OG5_128163
Schistosoma mansoni	alpha-l-fucosidase	Get druggable targets OG5_129683	All targets in OG5_129683
Loa Loa (eye worm)	alpha-L-fucosidase	Get druggable targets OG5_129683	All targets in OG5_129683
Schistosoma japonicum	ko:K01190 beta-galactosidase [EC3.2.1.23], putative	Get druggable targets OG5_128163	All targets in OG5_128163
Schistosoma japonicum	Beta-galactosidase precursor, putative	Get druggable targets OG5_128163	All targets in OG5_128163
Mycobacterium ulcerans	alpha-L-fucosidase	Get druggable targets OG5_129683	All targets in OG5_129683
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128163	All targets in OG5_128163
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128163	All targets in OG5_128163
Brugia malayi	Alpha-L-fucosidase family protein	Get druggable targets OG5_129683	All targets in OG5_129683
Schistosoma japonicum	ko:K01206 alpha-L-fucosidase [EC3.2.1.51], putative	Get druggable targets OG5_129683	All targets in OG5_129683
Echinococcus granulosus	fucosidase alpha L 1 tissue	Get druggable targets OG5_129683	All targets in OG5_129683
Echinococcus granulosus	beta galactosidase	Get druggable targets OG5_128163	All targets in OG5_128163
Schistosoma mansoni	beta-galactosidase	Get druggable targets OG5_128163	All targets in OG5_128163

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Alpha-L-fucosidase I	462 aa	422 aa	44.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0004	0.0005
Entamoeba histolytica	hypothetical protein	0.0042	0.0225	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0004	0.0005
Loa Loa (eye worm)	hypothetical protein	0.001	0.0004	0.0005
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0225	0.0225
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0004	0.0004
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0004	0.0005
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0004	0.0005
Brugia malayi	nuclear receptor NHR-88	0.001	0.0004	0.0005
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0004	0.0005
Loa Loa (eye worm)	hypothetical protein	0.001	0.0004	0.0005
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0004	0.0004
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0004	0.0005
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0004	0.0005
Brugia malayi	ecdysteroid receptor	0.0163	0.1065	0.124
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0004	0.0005
Schistosoma mansoni	alpha-l-fucosidase	0.125	0.8586	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.0898	0.1045
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0004	0.0005
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0004	0.0005
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0004	0.0005
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.0424	0.0424
Plasmodium vivax	hypothetical protein, conserved	0.0052	0.0292	0.5
Brugia malayi	steroid hormone receptor	0.001	0.0004	0.0005
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0004	0.0004
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0004	0.0004
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0004	0.0005
Loa Loa (eye worm)	hypothetical protein	0.001	0.0004	0.0005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0004	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0163	0.1065	0.124
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0004	0.0005
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	0.0424	0.0424
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0004	0.0005
Loa Loa (eye worm)	alpha-L-fucosidase	0.125	0.8586	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0004	0.0005
Entamoeba histolytica	hypothetical protein	0.0042	0.0225	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0004	0.0005
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0548	0.373	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0004	0.0005
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0004	0.0004
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.0424	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0004	0.0005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0004	0.0005
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0548	0.373	0.5
Entamoeba histolytica	hypothetical protein	0.0042	0.0225	0.5
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0004	0.0004
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0424	0.0494
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.1455	1	1
Brugia malayi	nuclear hormone receptor	0.001	0.0004	0.0005
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0004	0.0005
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0004	0.0005
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0004	0.0005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0004	0.0005
Onchocerca volvulus	Bile acid receptor homolog	0.0163	0.1065	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0004	0.0004
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0004	0.0005
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0004	0.0005
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0004	0.0004
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0225	0.0262
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0004	0.0004
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0052	0.0292	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0424	0.0494
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0004	0.0005
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0004	0.0005
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0004	0.0005
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0004	0.0005
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0004	0.0004
Brugia malayi	MH2 domain containing protein	0.0139	0.0898	0.1045
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0004	0.0004
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0071	0.0424	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0004	0.0005
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0004	0.0005
Loa Loa (eye worm)	hypothetical protein	0.001	0.0004	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0169	0.1104	0.1286
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.0898	0.1045
Echinococcus multilocularis	beta galactosidase	0.0169	0.1104	0.1104
Brugia malayi	Alpha-L-fucosidase family protein	0.125	0.8586	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.001	0.0004	0.0005
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0004	0.0005
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0225	0.0225
Schistosoma mansoni	hypothetical protein	0.0042	0.0225	0.0262
Schistosoma mansoni	coup transcription factor	0.001	0.0004	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0169	0.1104	0.1286
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0004	0.0005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0004	0.0005
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0004	0.0005
Brugia malayi	hypothetical protein	0.0042	0.0225	0.0262
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0004	0.0004
Mycobacterium ulcerans	alpha-L-fucosidase	0.1455	1	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0225	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0004	0.0004
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0004	0.0005
Schistosoma mansoni	beta-galactosidase	0.0169	0.1104	0.1286
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0071	0.0424	0.5
Echinococcus granulosus	beta galactosidase	0.0169	0.1104	0.1104
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0004	0.0005
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0004	0.0004

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.047 uM	Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry	ChEMBL.	24026016
IC50 (binding)	= 0.058 uM	Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry	ChEMBL.	24026016
IC50 (binding)	= 0.39 uM	Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry	ChEMBL.	24026016
IC50 (binding)	= 8.2 uM	Inhibition of bovine liver beta-galactosidase assessed as inhibition of p-nitrophenol release by spectrophotometry	ChEMBL.	24026016
Inhibition (binding)	= 0.8 %	Inhibition of coffee beans alpha-galactosidase assessed as inhibition of p-nitrophenol release at 1000 uM by spectrophotometry	ChEMBL.	24026016

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL2442781

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1792979